THE COMPUTATIONAL LABORATORY FOR THE NEXT GENERATION SUSTAINABLE CHEMICALS AND DIGITAL TRANSITION

Descrizione del progetto

Accelerare la rivoluzione della chimica verde

Lo sviluppo di nuove sostanze chimiche sostenibili è fondamentale per la transizione verde dell’Europa; ciononostante, i tradizionali test di laboratorio sono inefficienti a tal fine e la creazione di nuovi materiali può richiedere oltre un decennio di tentativi ed errori. La soluzione a questa situazione si basa sul digitale. Il progetto NEXTBIOMOL, finanziato dal CEI, si propone di trasformare le modalità di progettazione delle sostanze chimiche attraverso l’omonima piattaforma, che combina modellizzazione molecolare, apprendimento automatico e calcolo ad alte prestazioni allo scopo di testare virtualmente migliaia di molecole, quintuplicando in tal modo il processo di sviluppo e riducendo i costi. NEXTBIOMOL amplierà questi strumenti digitali al fine di creare materiali più ecologici per l’energia, l’elettronica e l’edilizia, promuovendo un futuro industriale più veloce e pulito.

Obiettivo

Bytelab Solutions S.L. (Bytelab) is a B2B deep tech startup specialising in computational chemistry. We develop digital solutions to accelerate the R&D of sustainable Specialty Chemicals via in silico experiments using molecular modelling and machine learning uniquely combined in our NEXTMOL Lab SaaS platform. Our mission is to help the chemical industry in its green and digital transition by enabling faster development of sustainable chemicals. Bytelab is a spin-off of the Barcelona Supercomputing Center, one of the largest High-Performance Computing (HPC) facilities in Europe.
Chemicals have been designed mainly using experimental techniques. This trial-and-error approach is inefficient and, on average, takes more than 14 years. NEXTMOL Lab is a computational lab that allows us to characterise molecules directly on the computer, reducing up to x9 the cost and x5 the time of developing a new chemical or material.
We specialise in polymer and surfactant chemistries, which are present in many applications in personal care, home care, coatings, paints, packaging or engineering fluids, to name just a few, and in particular, in many materials for energy, electronics and construction applications.
Bytelab’s simulations investigate the behaviour of molecular systems at the atomistic level and calculate their physicochemical properties. Thanks to our HPC capabilities, we are able to characterise very large and complex formulations. These simulations are enhanced by data-driven methodologies, which allow to prioritize molecules, predict properties very fast, and generate new molecules. This facilitates the rapid analysis of thousands of potential new candidate molecules, predicting and ranking their performance. During the NEXTBIOMOL project, we will focus on further developing our SaaS platform and widening the portfolio of possible applications in strategic materials for energy, electronics and construction.